2-[4-[3-[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]-2-methylphenoxy]-2-methylpropanoic acid

C35H35F4N3O4S — CID 69077731

IUPAC2-[4-[3-[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]-2-methylphenoxy]-2-methylpropanoic acid
SMILESCc1cc(C(=O)CCc2sc(-c3ccc(C(F)(F)F)cc3)nc2CN2CCN(c3ccc(F)cc3)CC2)ccc1OC(C)(C)C(=O)O
InChIInChI=1S/C35H35F4N3O4S/c1-22-20-24(6-14-30(22)46-34(2,3)33(44)45)29(43)13-15-31-28(40-32(47-31)23-4-7-25(8-5-23)35(37,38)39)21-41-16-18-42(19-17-41)27-11-9-26(36)10-12-27/h4-12,14,20H,13,15-19,21H2,1-3H3,(H,44,45)
InChIKeyPBBPBEWDTGFGKR-UHFFFAOYSA-N
MW669.74 g/mol
LogP7.66
Rot. Bonds11

About 2-[4-[3-[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]-2-methylphenoxy]-2-methylpropanoic acid

2-[4-[3-[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]-2-methylphenoxy]-2-methylpropanoic acid (PubChem CID 69077731) has the molecular formula C35H35F4N3O4S and a molecular weight of 669.74 g/mol. Its IUPAC name is 2-[4-[3-[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]-2-methylphenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[3-[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]-2-methylphenoxy]-2-methylpropanoic acid
PubChem CID69077731
Molecular FormulaC35H35F4N3O4S
Molecular Weight669.74 g/mol
Exact Mass669.23
IUPAC Name2-[4-[3-[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]-2-methylphenoxy]-2-methylpropanoic acid
SMILESCc1cc(C(=O)CCc2sc(-c3ccc(C(F)(F)F)cc3)nc2CN2CCN(c3ccc(F)cc3)CC2)ccc1OC(C)(C)C(=O)O
InChIInChI=1S/C35H35F4N3O4S/c1-22-20-24(6-14-30(22)46-34(2,3)33(44)45)29(43)13-15-31-28(40-32(47-31)23-4-7-25(8-5-23)35(37,38)39)21-41-16-18-42(19-17-41)27-11-9-26(36)10-12-27/h4-12,14,20H,13,15-19,21H2,1-3H3,(H,44,45)
InChIKeyPBBPBEWDTGFGKR-UHFFFAOYSA-N
XLogP7.66
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.74
LogP ≤ 57.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[4-[3-[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]-2-methylphenoxy]-2-methylpropanoic acid with MolForge

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Related Compounds

2-[4-[3-[4-[[4-(3,4-dimethoxyphenyl)piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]-2-methylphenoxy]-2-methylpropanoic acid
CID 69071668
2-methyl-2-[2-methyl-4-[3-[2-[4-(trifluoromethyl)phenyl]-4-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,3-thiazol-5-yl]propanoyl]phenoxy]propanoate
CID 150575960
2-[4-[3-[4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]-2-methylphenoxy]-2-methylpropanoic acid
CID 69069807
2-[4-[2-[4-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]-2-methylphenoxy]-2-methylpropanoic acid
CID 21109220
2-[4-[3-[4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]-2-methylphenoxy]propanoic acid
CID 69077844
3-[4-[3-[4-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]-2-methylphenoxy]-3-methylbutan-2-one
CID 58230308
2-[5-[3-[4-hexyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]-2-methylphenoxy]-2-methylpropanoic acid
CID 67417787
2-[2-methyl-4-[[4-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid
CID 21109315
2-[2-methyl-4-[[4-[[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]propanoic acid
CID 21109207
2-methyl-2-[2-methyl-4-[3-[1-propan-2-yl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]propanoyl]phenoxy]propanoic acid
CID 52911588
2-methyl-2-[2-methyl-4-[3-[5-propan-2-yl-2-[2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]propanoyl]phenoxy]propanoic acid
CID 67418013
2-[2-methyl-4-[3-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]phenoxy]propanoic acid
CID 67418251

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]-2-methylphenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[3-[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]-2-methylphenoxy]-2-methylpropanoic acid (CID 69077731) is 2-[4-[3-[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]-2-methylphenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[3-[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]-2-methylphenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[3-[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]-2-methylphenoxy]-2-methylpropanoic acid is Cc1cc(C(=O)CCc2sc(-c3ccc(C(F)(F)F)cc3)nc2CN2CCN(c3ccc(F)cc3)CC2)ccc1OC(C)(C)C(=O)O.
What is the InChIKey of 2-[4-[3-[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]-2-methylphenoxy]-2-methylpropanoic acid?
The InChIKey is PBBPBEWDTGFGKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35F4N3O4S/c1-22-20-24(6-14-30(22)46-34(2,3)33(44)45)29(43)13-15-31-28(40-32(47-31)23-4-7-25(8-5-23)35(37,38)39)21-41-16-18-42(19-17-41)27-11-9-26(36)10-12-27/h4-12,14,20H,13,15-19,21H2,1-3H3,(H,44,45).
What are the key properties of 2-[4-[3-[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]-2-methylphenoxy]-2-methylpropanoic acid?
2-[4-[3-[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]-2-methylphenoxy]-2-methylpropanoic acid has a molecular weight of 669.74 g/mol, XLogP of 7.66, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]-2-methylphenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 69077731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).